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	hartrees
Energy at 0K	-193.768094
Energy at 298.15K	-193.774408
HF Energy	-193.768094
Nuclear repulsion energy	162.404228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3059	3041	0.00
2	A₁'	1460	1451	0.00
3	A₁'	1142	1135	0.00
4	A₁'	898	893	0.00
5	A₁"	873	868	0.00
6	A₂'	3150	3131	0.00
7	A₂'	915	910	0.00
8	A₂"	1067	1061	18.98
9	A₂"	629	625	107.60
10	E'	3151	3133	9.88
10	E'	3151	3133	9.88
11	E'	3055	3037	20.58
11	E'	3055	3037	20.58
12	E'	1408	1400	2.64
12	E'	1408	1400	2.64
13	E'	1186	1179	1.19
13	E'	1186	1179	1.19
14	E'	1066	1060	0.71
14	E'	1066	1060	0.71
15	E'	508	505	0.11
15	E'	508	505	0.11
16	E"	1110	1104	0.00
16	E"	1110	1104	0.00
17	E"	1018	1012	0.00
17	E"	1018	1012	0.00
18	E"	727	723	0.00
18	E"	727	723	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.302	0.000
C2	0.000	0.000	0.798
C3	1.128	-0.651	0.000
C4	-1.128	-0.651	0.000
C5	0.000	0.000	-0.798
H6	0.930	1.892	0.000
H7	-0.930	1.892	0.000
H8	1.174	-1.751	0.000
H9	2.104	-0.141	0.000
H10	-2.104	-0.141	0.000
H11	-1.174	-1.751	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5270	2.2552	2.2552	1.5270	1.1014	1.1014	3.2713	2.5507	2.5507	3.2713
C2	1.5270		1.5270	1.5270	1.5955	2.2542	2.2542	2.2542	2.2542	2.2542	2.2542
C3	2.2552	1.5270		2.2552	1.5270	2.5507	3.2713	1.1014	1.1014	3.2713	2.5507
C4	2.2552	1.5270	2.2552		1.5270	3.2713	2.5507	2.5507	3.2713	1.1014	1.1014
C5	1.5270	1.5955	1.5270	1.5270		2.2542	2.2542	2.2542	2.2542	2.2542	2.2542
H6	1.1014	2.2542	2.5507	3.2713	2.2542		1.8601	3.6516	2.3471	3.6516	4.2072
H7	1.1014	2.2542	3.2713	2.5507	2.2542	1.8601		4.2072	3.6516	2.3471	3.6516
H8	3.2713	2.2542	1.1014	2.5507	2.2542	3.6516	4.2072		1.8601	3.6516	2.3471
H9	2.5507	2.2542	1.1014	3.2713	2.2542	2.3471	3.6516	1.8601		4.2072	3.6516
H10	2.5507	2.2542	3.2713	1.1014	2.2542	3.6516	2.3471	3.6516	4.2072		1.8601
H11	3.2713	2.2542	2.5507	1.1014	2.2542	4.2072	3.6516	2.3471	3.6516	1.8601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.199	C1	C2	C4	95.199
C1	C2	C5	58.505	C1	C5	C2	58.505
C1	C5	C3	95.199	C1	C5	C4	95.199
C2	C1	C5	62.989	C2	C1	H6	117.178
C2	C1	H7	117.178	C2	C3	C5	62.989
C2	C3	H8	117.178	C2	C3	H9	117.178
C2	C4	C5	62.989	C2	C4	H10	117.178
C2	C4	H11	117.178	C3	C2	C4	95.199
C3	C2	C5	58.505	C3	C5	C4	95.199
C4	C2	C5	58.505	C5	C1	H6	117.178
C5	C1	H7	117.178	C5	C3	H8	117.178
C5	C3	H9	117.178	C5	C4	H10	117.178
C5	C4	H11	117.178	H6	C1	H7	115.221
H8	C3	H9	115.221	H10	C4	H11	115.221

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.026
2	C	-0.143
3	C	0.026
4	C	0.026
5	C	-0.143
6	H	0.035
7	H	0.035
8	H	0.035
9	H	0.035
10	H	0.035
11	H	0.035

<r²>	83.857
(<r²>)^1/2	9.157

All results from a given calculation for C5H6 (Propellane)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)